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BioLiP

PDB CCD ID: 3C3
Number of entries in BioLiP: 1
Chemical formula: C9 H15 N9 O2
InChI: InChI=1S/C9H15N9O2/c1-2-3-18-9(5-7(11)17-20-15-5)12-8(13-18)4-6(10)16-19-14-4/h14-17H,2-3,10-11H2,1H3
InChIKey: AZHWQKVREXJRBF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04n1n(c(nc1C=2NONC=2N)C3=C(N)NON3)CCC
CACTVS 3.341CCCn1nc(nc1C2=C(N)NON2)C3=C(N)NON3
OpenEye OEToolkits 1.5.0CCCn1c(nc(n1)C2=C(NON2)N)C3=C(NON3)N
Name:4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYDRO-1,2,5-OXADIAZOL-3-AMINE)
ZINC: ZINC000038190854
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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